The urgent need for renewable energy solutions requires rapid advancements in materials discovery. In response, we present AURORA, an innovative robotic platform that enhances this process by integrating automated synthesis, characterization, and evaluation into a single unit, thereby improving efficiency and reducing errors. Its modular design allows for adaptable screening of diverse materials, including metal halide perovskites, and their application in solar cell devices. Our study demonstrates the ability of AURORA to autonomously synthesize and evaluate polycrystalline, mixed halide perovskites, including a novel mesoscopic solar cell array with improved data reliability and throughput. AURORA also conducts postsynthesis treatments and dynamic analyses under stress, setting it apart from traditional methods. These features make AURORA a transformative tool for the discovery of novel materials, with potential machine learning integration for optimization. Our results highlight the application of AURORA as a robust and adaptable platform for future developments in automated materials research. 

The most efficient and stable perovskite solar cells typically contain lead compounds as a key component in the light-absorbing layer. To advance the commercialization of perovskite photovoltaics, it is crucial to address sustainability concerns regarding the use of toxic lead. In this work, we have developed a straightforward lead recycling pathway that converts lead compounds from lead–acid batteries into lead iodide. Purity analyses of the resulting lead iodide and the direct fabrication of perovskite solar cells demonstrate that the recycled lead iodide matches the quality of commercially available products. Most importantly, establishing this efficient lead recycling process not only supports sustainable recycling and resource utilization in a circular materials flow but also promotes the future development of perovskite photovoltaics.

Organic-inorganic hybrid materials based on lead and bismuth have recently been proposed as novel X- and gamma-ray detectors for medical imaging, non-destructive testing, and security, due to their high atomic numbers and facile preparation compared to traditional materials like amorphous selenium and Cd(Zn)Te. However, challenges related to device operation, excessively high dark currents, and long-term stability have delayed commercialization. Here, two novel semiconductors incorporating stable sulfonium cations are presented, [(CH3CH2)3S]6Bi8I30 and [(CH3CH2)3S]AgBiI5, synthesized via solvent-free ball milling and fabricated into dense polycrystalline pellets using cold isostatic compression, two techniques that can easily be upscaled, for X-ray detection application. The fabricated detectors exhibit exceptional sensitivities (14 100-15 190 mu C Gyair-1 cm-2) and low detection limits (90 nGyair s-1 for [(CH3CH2)3S]6Bi8I30 and 78 nGyair s-1 for [(CH3CH2)3S]AgBiI5), far surpassing current commercial detectors. Notably, they maintain performance after 9 months of ambient storage. The findings highlight [(CH3CH2)3S]6Bi8I30 and [(CH3CH2)3S]AgBiI5 as scalable, cost-effective and highly stable alternatives to traditional semiconductor materials, offering great potential as X-ray detectors in medical and security applications.

Polymerization isomerism is potentially important for metal alkoxides as precursors of oxide materials. Here, we present this phenomenon for tungsten oxo-methoxide, reporting the molecular and crystal structure of its polymeric form [WO(OMe)4]∞(1), its dimeric form W2O2(OMe)8(2), and a higher extent oxo-substituted by-product of the synthesis, Li2(MeOH)6W12O29(OMe)16(3).

Natural photosynthesis plays a vital role in the supply of energy and oxygen necessary for the survival of biological organisms. The current leading proposal of the O-O bond formation in photosystem II suggests the coupling between the central mu-oxo (O5) and the additional oxygenic ligand (Ox) of the manganese-calcium oxide cofactor. However, the subsequent process through which molecular dioxygen is formed and released remains elusive. In this report, quantum chemical calculations reveal that the O-2 release process is initiated by the cleavage of the Mn-O5 bond, without a preliminary conformational change of the peroxide [O5-Ox](2-) group. Subsequently, the [O5-Ox] moiety is converted from the superoxide to the weakly bound quasi-O-2 where the Mn-Ox bond is cleaved, and after a twist of the quasi-O-2 unit, the free O-2 is ultimately released. Alternative pathways display significantly slower kinetics, due to the lower structural stabilities of the rate-limiting transition states. The cause of the difference is associated with the Jahn-Teller axial orientation and the local ring strain within the Mn cluster. These findings contribute to unravelling the intricate mechanism involved in an important step of photosynthetic oxygen evolution for a deeper understanding of nature's water oxidation catalysis.

The energy‐generating charge transportation in dye sensitized solar cells (DSSCs) occurs at the photoanode interface, and degradation at the interface can severely impact the cell performance. The study investigates the degradation of DSSCs and the main factors causing the decrease in cell performance over time. The DSSCs investigated here maintain their stability in the dark but upon light exposure, the cell degraded. The surface‐sensitive techniques X‐ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and neutral impact collision ion scattering spectroscopy (NICISS) are employed to investigate the change in the elemental and chemical composition at the electrode interface. Fourier transform infrared spectroscopy (FTIR) is applied to investigate the change in functional groups throughout the dye TiO 2 interface. The XPS and NICISS results confirm the penetration of I x − ( x = 1 or 3) species into the dye layer as the main reason for cell degradation. FTIR and UV–vis DRS show the interaction of electrolytes with the dye molecule resulting in changes in the dye structure under light resulting in cell degradation. The main reason for the cell degradation observed is the penetration of I x − into the dye layer which further instigates changes in the dye molecule affecting the light absorption ability of the dye and thus, decreasing the generation of photoelectrons resulting in poor performance of the cell over time.

Efficient photosensitizers are crucial for advancing solar energy conversion and storage technologies. In this study, we designed and synthesized a novel organic dye, denoted as YB6, for p‐type dye‐sensitized solar cells (p‐DSCs) and photoelectrochemical H 2 O 2 production. YB6 features an extended conjugated π‐bridge derived from indacenodithieno[3,2‐b]thiophene and exhibits notable advantages: a two‐fold higher molar extinction coefficient at its main absorption peak and a broader absorption as compared to the PB6 dye. In p‐type dye‐sensitized NiO photoelectrochemical cells, the YB6‐based device demonstrated superior performance as compared to the PB6‐based device. It delivered nearly a 50 % higher H 2 O 2 production over 5 hours. Furthermore, when fabricated into p‐DSCs, the YB6‐based device exhibited a 33 % higher power conversion efficiency. This enhancement is caused by suppressed charge recombination from the dye structure, which in turn may be traced to a larger thermodynamic up‐hill process for recombination losses in the YB6‐based system.

The Mn4CaO5(6) cluster in photosystem II catalyzes water splitting through the Si state cycle (i = 0–4). Molecular O2 is formed and the natural catalyst is reset during the final S3 → (S4) → S0 transition. Only recently experimental breakthroughs have emerged for this transition but without explicit information on the S0-state reconstitution, thus the progression after O2 release remains elusive. In this report, our molecular dynamics simulations combined with density functional calculations suggest a likely missing link for closing the cycle, i.e., restoring the first catalytic state. Specifically, the formation of closed-cubane intermediates with all hexa-coordinate Mn is observed, which would undergo proton release, water dissociation, and ligand transfer to produce the open-cubane structure of the S0 state. Thereby, we theoretically identify the previously unknown structural isomerism in the S0 state that acts as the origin of the proposed structural flexibility prevailing in the cycle, which may be functionally important for nature’s water oxidation catalysis.

One of the crucial metabolic processes for both plant and animal kingdoms is the oxidation of the amino acid tryptophan (TRP) that regulates plant growth and controls hunger and sleeping patterns in animals. Here, we report revolutionary insights into how this process can be crucially affected by interactions with metal oxide nanoparticles (NPs), creating a toolbox for a plethora of important biomedical and agricultural applications. Molecular mechanisms in TRP–NP interactions were revealed by NMR and optical spectroscopy for ceria and titania and by X-ray single-crystal study and a computational study of model TRP–polyoxometalate complexes, which permitted the visualization of the oxidation mechanism at an atomic level. Nanozyme activity, involving concerted proton and electron transfer to the NP surface for oxides with a high oxidative potential, like CeO2 or WO3, converted TRP in the first step into a tricyclic organic acid belonging to the family of natural plant hormones, auxins. TiO2, a much poorer oxidant, was strongly binding TRP without concurrent oxidation in the dark but oxidized it nonspecifically via the release of reactive oxygen species (ROS) in daylight.